[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride

C31H30ClNO5 — CID 52943114

IUPAC[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC(C)=O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H30NO5.ClH/c1-18(2)21-7-5-20(6-8-21)13-25-23-9-10-27(34-4)31(37-19(3)33)26(23)16-32-12-11-22-14-28-29(36-17-35-28)15-24(22)30(25)32;/h5-10,14-16,18H,11-13,17H2,1-4H3;1H/q+1;/p-1
InChIKeyRQIZRGZNLPZPPB-UHFFFAOYSA-M
MW532.04 g/mol
LogP2.73
Rot. Bonds5

About [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride

[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride (PubChem CID 52943114) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride.

Molecular Properties

Compound Name[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
PubChem CID52943114
Molecular FormulaC31H30ClNO5
Molecular Weight532.04 g/mol
Exact Mass531.18
IUPAC Name[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC(C)=O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H30NO5.ClH/c1-18(2)21-7-5-20(6-8-21)13-25-23-9-10-27(34-4)31(37-19(3)33)26(23)16-32-12-11-22-14-28-29(36-17-35-28)15-24(22)30(25)32;/h5-10,14-16,18H,11-13,17H2,1-4H3;1H/q+1;/p-1
InChIKeyRQIZRGZNLPZPPB-UHFFFAOYSA-M
XLogP2.73
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride?
The IUPAC name of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride (CID 52943114) is [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride.
What is the SMILES notation for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride?
The canonical SMILES for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride is COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC(C)=O)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride?
The InChIKey is RQIZRGZNLPZPPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30NO5.ClH/c1-18(2)21-7-5-20(6-8-21)13-25-23-9-10-27(34-4)31(37-19(3)33)26(23)16-32-12-11-22-14-28-29(36-17-35-28)15-24(22)30(25)32;/h5-10,14-16,18H,11-13,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride?
[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride has a molecular weight of 532.04 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride is sourced from PubChem (CID 52943114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).